(5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]-5-bromoindol-3-yl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one

C23H27BrN4O2S — CID 126147755

IUPAC(5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]-5-bromoindol-3-yl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCCN1C(=O)/C(=C/c2cn(CC(=O)N3CCCCCC3)c3ccc(Br)cc23)N(C)C1=S
InChIInChI=1S/C23H27BrN4O2S/c1-3-28-22(30)20(25(2)23(28)31)12-16-14-27(19-9-8-17(24)13-18(16)19)15-21(29)26-10-6-4-5-7-11-26/h8-9,12-14H,3-7,10-11,15H2,1-2H3/b20-12-
InChIKeyIRCBUIJXXVUSKA-NDENLUEZSA-N
MW503.47 g/mol
LogP4.23
Rot. Bonds4

About (5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]-5-bromoindol-3-yl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]-5-bromoindol-3-yl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 126147755) has the molecular formula C23H27BrN4O2S and a molecular weight of 503.47 g/mol. Its IUPAC name is (5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]-5-bromoindol-3-yl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]-5-bromoindol-3-yl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
PubChem CID126147755
Molecular FormulaC23H27BrN4O2S
Molecular Weight503.47 g/mol
Exact Mass502.10
IUPAC Name(5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]-5-bromoindol-3-yl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCCN1C(=O)/C(=C/c2cn(CC(=O)N3CCCCCC3)c3ccc(Br)cc23)N(C)C1=S
InChIInChI=1S/C23H27BrN4O2S/c1-3-28-22(30)20(25(2)23(28)31)12-16-14-27(19-9-8-17(24)13-18(16)19)15-21(29)26-10-6-4-5-7-11-26/h8-9,12-14H,3-7,10-11,15H2,1-2H3/b20-12-
InChIKeyIRCBUIJXXVUSKA-NDENLUEZSA-N
XLogP4.23
TPSA48.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.47
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5Z)-3-ethyl-1-methyl-5-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 44714409
(5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 44714430
(5Z)-5-[[5-bromo-1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione
CID 126135173
(5Z)-5-[[5-bromo-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 126152462
methyl 2-[(5Z)-3-methyl-4-oxo-5-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-1-yl]acetate
CID 44714364
(5Z)-5-[[5-bromo-1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-(3,4-dimethylphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126138562
2-(5-bromo-3-methylindol-1-yl)-1-pyrrolidin-1-ylethanone
CID 59397812
(5Z)-5-[[5-bromo-1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126137644
(5Z)-5-[[5-bromo-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126130717
(5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]-7-ethylindol-3-yl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 126143973
(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 92952437
(5Z)-5-[[5-bromo-1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 44714332

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]-5-bromoindol-3-yl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]-5-bromoindol-3-yl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one (CID 126147755) is (5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]-5-bromoindol-3-yl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]-5-bromoindol-3-yl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]-5-bromoindol-3-yl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one is CCN1C(=O)/C(=C/c2cn(CC(=O)N3CCCCCC3)c3ccc(Br)cc23)N(C)C1=S.
What is the InChIKey of (5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]-5-bromoindol-3-yl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is IRCBUIJXXVUSKA-NDENLUEZSA-N. The full InChI is InChI=1S/C23H27BrN4O2S/c1-3-28-22(30)20(25(2)23(28)31)12-16-14-27(19-9-8-17(24)13-18(16)19)15-21(29)26-10-6-4-5-7-11-26/h8-9,12-14H,3-7,10-11,15H2,1-2H3/b20-12-.
What are the key properties of (5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]-5-bromoindol-3-yl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]-5-bromoindol-3-yl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 503.47 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]-5-bromoindol-3-yl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 126147755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).